(1',3',3'-trimethyl-5'-prop-2-enoyloxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) prop-2-enoate

C28H24N2O5 — CID 102362832

IUPAC(1',3',3'-trimethyl-5'-prop-2-enoyloxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc2c(c1)C(C)(C)C1(C=Nc3c(ccc4ccc(OC(=O)C=C)cc34)O1)N2C
InChIInChI=1S/C28H24N2O5/c1-6-24(31)33-18-10-8-17-9-13-23-26(20(17)14-18)29-16-28(35-23)27(3,4)21-15-19(34-25(32)7-2)11-12-22(21)30(28)5/h6-16H,1-2H2,3-5H3
InChIKeyBIZSFAUPDRFCTD-UHFFFAOYSA-N
MW468.51 g/mol
LogP5.24
Rot. Bonds4

About (1',3',3'-trimethyl-5'-prop-2-enoyloxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) prop-2-enoate

(1',3',3'-trimethyl-5'-prop-2-enoyloxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) prop-2-enoate (PubChem CID 102362832) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is (1',3',3'-trimethyl-5'-prop-2-enoyloxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) prop-2-enoate.

Molecular Properties

Compound Name(1',3',3'-trimethyl-5'-prop-2-enoyloxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) prop-2-enoate
PubChem CID102362832
Molecular FormulaC28H24N2O5
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Name(1',3',3'-trimethyl-5'-prop-2-enoyloxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc2c(c1)C(C)(C)C1(C=Nc3c(ccc4ccc(OC(=O)C=C)cc34)O1)N2C
InChIInChI=1S/C28H24N2O5/c1-6-24(31)33-18-10-8-17-9-13-23-26(20(17)14-18)29-16-28(35-23)27(3,4)21-15-19(34-25(32)7-2)11-12-22(21)30(28)5/h6-16H,1-2H2,3-5H3
InChIKeyBIZSFAUPDRFCTD-UHFFFAOYSA-N
XLogP5.24
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 4-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) butanedioate
CID 58309304
(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) octadecanoate
CID 58912271
ethyl 2-(1',3',3'-trimethyl-5'-nonoxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl)oxyacetate
CID 12039437
9-methoxy-1',3',3',5',6'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 14048240
(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 4-octoxybenzoate
CID 102089245
[(3S)-1',3',3'-trimethyl-5'-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate
CID 101087731
(2R)-1,3,3-trimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]
CID 2246263
methyl 2-methylprop-2-enoate;1-O-methyl 5-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2,4,4-trimethylpentanedioate;(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2-methylpropanoate
CID 158025558
8-methoxy-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 4676098
(2S)-5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]
CID 1206759
5-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine]
CID 68534586
methyl 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-carboxylate
CID 58338888

Frequently Asked Questions

What is the IUPAC name of (1',3',3'-trimethyl-5'-prop-2-enoyloxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) prop-2-enoate?
The IUPAC name of (1',3',3'-trimethyl-5'-prop-2-enoyloxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) prop-2-enoate (CID 102362832) is (1',3',3'-trimethyl-5'-prop-2-enoyloxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) prop-2-enoate.
What is the SMILES notation for (1',3',3'-trimethyl-5'-prop-2-enoyloxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) prop-2-enoate?
The canonical SMILES for (1',3',3'-trimethyl-5'-prop-2-enoyloxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) prop-2-enoate is C=CC(=O)Oc1ccc2c(c1)C(C)(C)C1(C=Nc3c(ccc4ccc(OC(=O)C=C)cc34)O1)N2C.
What is the InChIKey of (1',3',3'-trimethyl-5'-prop-2-enoyloxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) prop-2-enoate?
The InChIKey is BIZSFAUPDRFCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O5/c1-6-24(31)33-18-10-8-17-9-13-23-26(20(17)14-18)29-16-28(35-23)27(3,4)21-15-19(34-25(32)7-2)11-12-22(21)30(28)5/h6-16H,1-2H2,3-5H3.
What are the key properties of (1',3',3'-trimethyl-5'-prop-2-enoyloxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) prop-2-enoate?
(1',3',3'-trimethyl-5'-prop-2-enoyloxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) prop-2-enoate has a molecular weight of 468.51 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1',3',3'-trimethyl-5'-prop-2-enoyloxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) prop-2-enoate is sourced from PubChem (CID 102362832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).